Conversion of transitionmetals into their single-atom form has been regarded as an effectivestrategy to improve their catalytic activities and atom efficiencies1,2.
The unique electronic and structural properties of graphene oxides (GOs) may offer extraordinary potential in the design of high-performance molecular sensors and novel catalysts.
Gold nanowires have attracted considerable attenti onowing to their potential applications in meso-scopic research and nano-devices.
自旋电子学利用电子自旋进行信息的传递、处理与存储,是解决当前信息技术瓶颈的一个重要方法。磁性半导体和半金属材料是自旋电子学的基石。
The structures of the metal nanoparticles are crucial for their catalytic activities.How to understand and even control the shape evolution of nanoparticles under reaction condition is a big challenge
The atomic step edges on a transition-metal (TM) surface play an important role in surface catalysis due totheir distinct reactivities from that of the terrace.
Grain boundary (GB) is one main type of defects in two-dimensional (2D) crystals,and has significant impact on the physical properties of 2D materials.Phosphorene,a recently synthesized 2D semiconduct
本文使用基于多体微扰理论的GW+BSE方法,对新近合成的二维层状材料C2N[1]进行了理论研究.从单层到体相材料,C2N电子带隙从3.74eV减小到1.89 eV.
我们运用赵纪军教授自主发展的遗传算法结合第一性原理的方法(GA-DFT)搜索团簇的基态结构。近年来我们进一步改良遗传操作,将遗传算法结合VASP或Dmol3并成功应用于多种键型的团簇体系,目前为止,GA-DFT已经搜索到多种团簇,例如纯金属团簇(Ga,Na和Ca)、金属氧化物团簇((WO3)n)、合金团簇(Au-Ag和Pt-Sn)、金属掺杂硅团簇(Na-Si,VxSi12-(n = 1~3) 和V
Study of the OH-(H2O)n clusters may help to understand the hydrationp henomena of OH- in solution which is an important and intriguing subject in various fields.However,only the small sized OH-(H2O)n